DFT/Solvation Continuum Electrostatic Calculations of Proton Pumping in Mammalian Cytochrome c Oxidase
Апстракт
With computer simulations that assess pKas of critical residues, explore electron and proton pathways, and evaluate the energetics of PT and ET processes, we can provide a more in-depth understanding of the molecular mechanism and catalytic cycle of CcO. Combining the DFT electronic structure and energy calculations with reaction and protein field contributions allows self-consistent solvation energy calculations to be iteratively performed. Moreover, valuable insights into mechanistic details and energetics of proton pumping and coupled ET/PT reactions are gained at the atomic level.
Кључне речи:
proton pumping / cytochrome c oxidase / DFT / Solvation Continuum Electrostatic modelИзвор:
Book of abstracts - COST Training School, COST action CA21101 COSY, "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications," 19th - 22nd September, 2023, Belgrade, 2023, 32-32Издавач:
- COST Action CA21101 "COSY"
Институција/група
IHTMTY - CONF AU - Popović, Dragan AU - Đorđević, Ivana PY - 2023 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6814 AB - With computer simulations that assess pKas of critical residues, explore electron and proton pathways, and evaluate the energetics of PT and ET processes, we can provide a more in-depth understanding of the molecular mechanism and catalytic cycle of CcO. Combining the DFT electronic structure and energy calculations with reaction and protein field contributions allows self-consistent solvation energy calculations to be iteratively performed. Moreover, valuable insights into mechanistic details and energetics of proton pumping and coupled ET/PT reactions are gained at the atomic level. PB - COST Action CA21101 "COSY" C3 - Book of abstracts - COST Training School, COST action CA21101 COSY, "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications," 19th - 22nd September, 2023, Belgrade T1 - DFT/Solvation Continuum Electrostatic Calculations of Proton Pumping in Mammalian Cytochrome c Oxidase SP - 32 EP - 32 UR - https://hdl.handle.net/21.15107/rcub_cer_6814 ER -
@conference{ author = "Popović, Dragan and Đorđević, Ivana", year = "2023", abstract = "With computer simulations that assess pKas of critical residues, explore electron and proton pathways, and evaluate the energetics of PT and ET processes, we can provide a more in-depth understanding of the molecular mechanism and catalytic cycle of CcO. Combining the DFT electronic structure and energy calculations with reaction and protein field contributions allows self-consistent solvation energy calculations to be iteratively performed. Moreover, valuable insights into mechanistic details and energetics of proton pumping and coupled ET/PT reactions are gained at the atomic level.", publisher = "COST Action CA21101 "COSY"", journal = "Book of abstracts - COST Training School, COST action CA21101 COSY, "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications," 19th - 22nd September, 2023, Belgrade", title = "DFT/Solvation Continuum Electrostatic Calculations of Proton Pumping in Mammalian Cytochrome c Oxidase", pages = "32-32", url = "https://hdl.handle.net/21.15107/rcub_cer_6814" }
Popović, D.,& Đorđević, I.. (2023). DFT/Solvation Continuum Electrostatic Calculations of Proton Pumping in Mammalian Cytochrome c Oxidase. in Book of abstracts - COST Training School, COST action CA21101 COSY, "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications," 19th - 22nd September, 2023, Belgrade COST Action CA21101 "COSY"., 32-32. https://hdl.handle.net/21.15107/rcub_cer_6814
Popović D, Đorđević I. DFT/Solvation Continuum Electrostatic Calculations of Proton Pumping in Mammalian Cytochrome c Oxidase. in Book of abstracts - COST Training School, COST action CA21101 COSY, "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications," 19th - 22nd September, 2023, Belgrade. 2023;:32-32. https://hdl.handle.net/21.15107/rcub_cer_6814 .
Popović, Dragan, Đorđević, Ivana, "DFT/Solvation Continuum Electrostatic Calculations of Proton Pumping in Mammalian Cytochrome c Oxidase" in Book of abstracts - COST Training School, COST action CA21101 COSY, "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications," 19th - 22nd September, 2023, Belgrade (2023):32-32, https://hdl.handle.net/21.15107/rcub_cer_6814 .